(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one

C11H19NO3S — CID 13471919

IUPAC(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one
SMILESCC[C@H]1COC(=S)N1C(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C11H19NO3S/c1-4-8-6-15-11(16)12(8)10(14)5-9(13)7(2)3/h7-9,13H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyJWXFUVDRGIJFQY-DTWKUNHWSA-N
MW245.34 g/mol
LogP1.32
Rot. Bonds4

About (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one

(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one (PubChem CID 13471919) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one
PubChem CID13471919
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one
SMILESCC[C@H]1COC(=S)N1C(=O)C[C@@H](O)C(C)C
InChIInChI=1S/C11H19NO3S/c1-4-8-6-15-11(16)12(8)10(14)5-9(13)7(2)3/h7-9,13H,4-6H2,1-3H3/t8-,9+/m0/s1
InChIKeyJWXFUVDRGIJFQY-DTWKUNHWSA-N
XLogP1.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one?
The IUPAC name of (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one (CID 13471919) is (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one is CC[C@H]1COC(=S)N1C(=O)C[C@@H](O)C(C)C.
What is the InChIKey of (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one?
The InChIKey is JWXFUVDRGIJFQY-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-8-6-15-11(16)12(8)10(14)5-9(13)7(2)3/h7-9,13H,4-6H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one?
(3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one has a molecular weight of 245.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4S)-4-ethyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 13471919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).